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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-129.285559
Energy at 298.15K 
HF Energy-129.032496
Nuclear repulsion energy28.836186
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2818 2740 122.70      
2 A' 1550 1507 22.54      
3 A' 1297 1261 8.67      

Unscaled Zero Point Vibrational Energy (zpe) 2832.5 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2754.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/3-21G
ABC
18.17782 1.26576 1.18336

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.953 0.943 0.000
N2 0.064 0.620 0.000
O3 0.064 -0.661 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06671.8986
N21.06671.2810
O31.89861.2810

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 107.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability